(1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine

C22H23N7S — CID 71050697

IUPAC(1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine
SMILESCN[C@@H](C)c1nn2c(Cc3ccc4ncc(-c5cc(C)n(C)c5)cc4c3)nnc2s1
InChIInChI=1S/C22H23N7S/c1-13-7-18(12-28(13)4)17-10-16-8-15(5-6-19(16)24-11-17)9-20-25-26-22-29(20)27-21(30-22)14(2)23-3/h5-8,10-12,14,23H,9H2,1-4H3/t14-/m0/s1
InChIKeyGSVXKCGBTAGTGU-AWEZNQCLSA-N
MW417.54 g/mol
LogP3.92
Rot. Bonds5

About (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine

(1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine (PubChem CID 71050697) has the molecular formula C22H23N7S and a molecular weight of 417.54 g/mol. Its IUPAC name is (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine
PubChem CID71050697
Molecular FormulaC22H23N7S
Molecular Weight417.54 g/mol
Exact Mass417.17
IUPAC Name(1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine
SMILESCN[C@@H](C)c1nn2c(Cc3ccc4ncc(-c5cc(C)n(C)c5)cc4c3)nnc2s1
InChIInChI=1S/C22H23N7S/c1-13-7-18(12-28(13)4)17-10-16-8-15(5-6-19(16)24-11-17)9-20-25-26-22-29(20)27-21(30-22)14(2)23-3/h5-8,10-12,14,23H,9H2,1-4H3/t14-/m0/s1
InChIKeyGSVXKCGBTAGTGU-AWEZNQCLSA-N
XLogP3.92
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine?
The IUPAC name of (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine (CID 71050697) is (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine.
What is the SMILES notation for (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine?
The canonical SMILES for (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine is CN[C@@H](C)c1nn2c(Cc3ccc4ncc(-c5cc(C)n(C)c5)cc4c3)nnc2s1.
What is the InChIKey of (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine?
The InChIKey is GSVXKCGBTAGTGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N7S/c1-13-7-18(12-28(13)4)17-10-16-8-15(5-6-19(16)24-11-17)9-20-25-26-22-29(20)27-21(30-22)14(2)23-3/h5-8,10-12,14,23H,9H2,1-4H3/t14-/m0/s1.
What are the key properties of (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine?
(1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine has a molecular weight of 417.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N-methylethanamine is sourced from PubChem (CID 71050697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).